Crystallography Open Database

Information card for entry 1544176

Preview

Coordinates	1544176.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	F3
Chemical name	2,2-difluoro-4-(furan-2-yl)-6-(4'-methoxy-[1,1'-biphenyl]-4-yl)-2H-1,3,2-dioxaborinin-1-ium-2-uide
Formula	C20 H15 B F2 O4
Calculated formula	C20 H15 B F2 O4
SMILES	F[B]1(F)OC(=CC(=[O]1)c1occc1)c1ccc(c2ccc(OC)cc2)cc1
Title of publication	Synthesis, characterization and properties of furan-containing difluoroboron complexes
Authors of publication	Liu, Chun; Zhang, Hao; Zhao, Jianzhang
Journal of publication	RSC Advances
Year of publication	2016
Journal volume	6
Journal issue	95
Pages of publication	92341 - 92348
a	8.808 Å
b	13.609 Å
c	14.247 Å
α	76.62°
β	87.56°
γ	88.26°
Cell volume	1659.53 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1544176.cif
186672	2016-09-21	cif/ Adding structures of 1544176, 1544177 via cif-deposit CGI script.	1544176.cif